ChemFOnt: Showing chemical card for 2,8-Di-O-methylellagic acid (CFc000022262)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:14:24 UTC

Chemfont ID

CFc000022262

Molecule Identification

Common Name

2,8-Di-O-methylellagic acid

Definition

2,8-Di-O-methylellagic acid is found in fruits. 2,8-Di-O-methylellagic acid is a constituent of the Java plum (Eugenia jambolana).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,8-Di-O-methylellagate	Generator
3,4'-Di-O-methylellagic acid	HMDB
3,4'-O-Dimethylellagic acid	HMDB

Chemical Formula

C₁₆H₁₀O₈

Average Molecular Weight

330.2458

Monoisotopic Molecular Weight

330.037567296

IUPAC Name

6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

Traditional Name

6,14-dihydroxy-7,13-dimethoxy-2,9-dioxatetracyclo[6.6.2.0⁴,¹⁶.0¹¹,¹⁵]hexadeca-1(15),4,6,8(16),11,13-hexaene-3,10-dione

CAS Registry Number

57499-59-9

SMILES

COC1=C(O)C2=C3C(=C1)C(=O)OC1=C3C(=CC(O)=C1OC)C(=O)O2

InChI Identifier

InChI=1S/C16H10O8/c1-21-8-4-6-9-10-5(15(19)23-13(9)11(8)18)3-7(17)12(22-2)14(10)24-16(6)20/h3-4,17-18H,1-2H3

InChI Key

SUBZWRYOAOVYOC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydrolyzable tannins. These are tannins with a structure characterized by either of the following models. In model 1, the structure contains galloyl units (in some cases, shikimic acid units) that are linked to diverse polyol carbohydrate-, catechin-, or triterpenoid units. In model 2, contains at least two galloyl units C-C coupled to each other, and do not contain a glycosidically linked catechin unit.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Tannins

Sub Class

Hydrolyzable tannins

Direct Parent

Hydrolyzable tannins

Alternative Parents

Substituents

Hydrolyzable tannin
Ellagic_acid
Coumarin
Isocoumarin
Benzopyran
1-benzopyran
2-benzopyran
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0041396)
Cell membrane (HMDB: HMDB0041396)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041396)

Source

Exogenous

Exogenous (HMDB: HMDB0041396)

Food

Food (HMDB: HMDB0041396)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0041396)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041396)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.31 g/L	ALOGPS
logP	2.56	ALOGPS
logP	1.96	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.18	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.52 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.57 m³·mol⁻¹	ChemAxon
Polarizability	30.42 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0041396

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021335

KNApSAcK ID

Not Available

Chemspider ID

4590727

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5491816

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,8-Di-O-methylellagic acid (CFc000022262)

MOL for CFc000022262 (2,8-Di-O-methylellagic acid)

3D MOL for CFc000022262 (2,8-Di-O-methylellagic acid)

3D SDF for CFc000022262 (2,8-Di-O-methylellagic acid)

3D-SDF for CFc000022262 (2,8-Di-O-methylellagic acid)

PDB for CFc000022262 (2,8-Di-O-methylellagic acid)

3D PDB for CFc000022262 (2,8-Di-O-methylellagic acid)

SMILES for CFc000022262 (2,8-Di-O-methylellagic acid)

INCHI for CFc000022262 (2,8-Di-O-methylellagic acid)

Structure for CFc000022262 (2,8-Di-O-methylellagic acid)

3D Structure for CFc000022262 (2,8-Di-O-methylellagic acid)